An ab initio-based global potential energy surface for the SH3 system and full-dimensional state-to-state quantum dynamics study for the H-2 + HS -> H2S + H reaction

doi:10.1002/jcc.25746

	An ab initio-based global potential energy surface for the SH3 system and full-dimensional state-to-state quantum dynamics study for the H-2 + HS -> H2S + H reaction
	Liu, Shu 1; Xu, Xin 1; Chen, Jun 2; Zhang, Dong H.1
刊名	JOURNAL OF COMPUTATIONAL CHEMISTRY
	2019-04-15
卷号	40 期号:10 页码:1151-1160
关键词	potential energy surface differential cross sections H-2 + SH quantum dynamics time-dependent wave packet
ISSN号	0192-8651
DOI	10.1002/jcc.25746
通讯作者	Liu, Shu(liushu1985@dicp.ac.cn) ; Zhang, Dong H.(zhangdh@dicp.ac.cn)
英文摘要	An accurate potential energy surface for the ground electronic state of SH3 system has been constructed with 41,882 high level ab initio energy points and the neural network fitting method. The time-dependent wave packet method has been used to calculate the first state-to-state differential cross sections for the title reaction up to 1.2 eV in full dimensions, based on the reactant-product decoupling scheme. It is found that the majority of H2S are produced in the ground vibrational state, with a large fraction of available energy for the reaction ending up as product translational motion. The differential cross sections at the threshold energy are dominated by a very narrow peak in the backward direction. With the increase of collision energy, the width of the angular distribution increases considerably, which is a typical feature of a direct reaction via abstract mechanism, similar to the H-2 + OH -> H2O + H reaction. (c) 2018 Wiley Periodicals, Inc.
资助项目	National Postdoctoral Program for Innovative Talents ; China Postdoctoral Science Foundation[2016M600500] ; DICP[ZZBS201611] ; Chinese Academy of Sciences[XDB17010000] ; National Natural Science Foundation of China[21773235] ; National Natural Science Foundation of China[21433009] ; National Natural Science Foundation of China[21590804] ; National Natural Science Foundation of China[21688102]
WOS关键词	CENTRIFUGAL SUDDEN APPROXIMATION ; ARRHENIUS TEMPERATURE-DEPENDENCE ; INTEGRAL CROSS-SECTIONS ; DIATOM-DIATOM REACTIONS ; ACCURACY
WOS研究方向	Chemistry
语种	英语
出版者	WILEY
WOS记录号	WOS:000459339000010
资助机构	National Postdoctoral Program for Innovative Talents ; National Postdoctoral Program for Innovative Talents ; China Postdoctoral Science Foundation ; China Postdoctoral Science Foundation ; DICP ; DICP ; Chinese Academy of Sciences ; Chinese Academy of Sciences ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Postdoctoral Program for Innovative Talents ; National Postdoctoral Program for Innovative Talents ; China Postdoctoral Science Foundation ; China Postdoctoral Science Foundation ; DICP ; DICP ; Chinese Academy of Sciences ; Chinese Academy of Sciences ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Postdoctoral Program for Innovative Talents ; National Postdoctoral Program for Innovative Talents ; China Postdoctoral Science Foundation ; China Postdoctoral Science Foundation ; DICP ; DICP ; Chinese Academy of Sciences ; Chinese Academy of Sciences ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Postdoctoral Program for Innovative Talents ; National Postdoctoral Program for Innovative Talents ; China Postdoctoral Science Foundation ; China Postdoctoral Science Foundation ; DICP ; DICP ; Chinese Academy of Sciences ; Chinese Academy of Sciences ; National Natural Science Foundation of China ; National Natural Science Foundation of China
内容类型	期刊论文
源URL	[http://cas-ir.dicp.ac.cn/handle/321008/166026]
专题	大连化学物理研究所_中国科学院大连化学物理研究所
通讯作者	Liu, Shu; Zhang, Dong H.
作者单位	1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China 2.Xiamen Univ, Coll Chem & Chem Engn, Collaborat Innovat Ctr Chem Energy Mat iChEM, Xiamen 361005, Peoples R China
推荐引用方式 GB/T 7714	Liu, Shu,Xu, Xin,Chen, Jun,et al. An ab initio-based global potential energy surface for the SH3 system and full-dimensional state-to-state quantum dynamics study for the H-2 + HS -> H2S + H reaction[J]. JOURNAL OF COMPUTATIONAL CHEMISTRY,2019,40(10):1151-1160.
APA	Liu, Shu,Xu, Xin,Chen, Jun,&Zhang, Dong H..(2019).An ab initio-based global potential energy surface for the SH3 system and full-dimensional state-to-state quantum dynamics study for the H-2 + HS -> H2S + H reaction.JOURNAL OF COMPUTATIONAL CHEMISTRY,40(10),1151-1160.
MLA	Liu, Shu,et al."An ab initio-based global potential energy surface for the SH3 system and full-dimensional state-to-state quantum dynamics study for the H-2 + HS -> H2S + H reaction".JOURNAL OF COMPUTATIONAL CHEMISTRY 40.10(2019):1151-1160.